(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid

C13H16BrNO4 — CID 141127685

IUPAC(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
SMILESCC(Br)C(=O)N[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-9(14)12(16)15-11(13(17)18)8-19-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyRFVOBBHGFSLKHE-UMJHXOGRSA-N
MW330.18 g/mol
LogP1.56
Rot. Bonds7

About (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid

(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid (PubChem CID 141127685) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
PubChem CID141127685
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
SMILESCC(Br)C(=O)N[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-9(14)12(16)15-11(13(17)18)8-19-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyRFVOBBHGFSLKHE-UMJHXOGRSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
2-methyl-N-[1-(methylamino)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 171594170
2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
CID 141279539
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-phenylmethoxypropanamide
CID 134936429
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid (CID 141127685) is (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid is CC(Br)C(=O)N[C@@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid?
The InChIKey is RFVOBBHGFSLKHE-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-9(14)12(16)15-11(13(17)18)8-19-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid?
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 141127685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).